4,6-dimethyl-5-{2-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidin-2-ol

• ChemBase编号: 506563
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(nc(nc1CCc1c(nc(nc1C)O)C)C(C)C)c1ncccc1
• Canonical SMILES: Oc1nc(C)c(c(n1)C)CCc1nc(nn1c1ccccn1)C(C)C
• InChI: InChI=1S/C18H22N6O/c1-11(2)17-22-16(24(23-17)15-7-5-6-10-19-15)9-8-14-12(3)20-18(25)21-13(14)4/h5-7,10-11H,8-9H2,1-4H3,(H,20,21,25)
• InChIKey: CLJYPSXCYKQVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-5-{2-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidin-2-ol
• IUPAC传统名: 5-{2-[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]ethyl}-4,6-dimethylpyrimidin-2-ol
• 别名: 5-[2-(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 14.240305
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6245844
• LogD (pH = 7.4): 3.6247654
• Log P: 3.6247675
• 摩尔折射率: 97.114 cm^3
• 极化性: 35.88221 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.05
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5